Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	SCHEMBL12586671
Molecular formula	C33H37N5O5
IUPAC name	N-[(2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	583.689
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.4
Synonyms	BDBM50280055 7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide
Inchi Key	LUZRJRNZXALNLM-YCFDMHLDSA-N
Inchi ID	InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21?,23?,25?,26-,27?,32+,33-/m0/s1
PubChem CID	44272242
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50280055
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
197116	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
197113	5-hydroxytryptamine receptor 1B	P28222	HTR1B	Homo sapiens (Human)	390
197120	5-hydroxytryptamine receptor 1B	P28564	Htr1b	Rattus norvegicus (Rat)	386
197117	5-hydroxytryptamine receptor 1D	P28221	HTR1D	Homo sapiens (Human)	377
197118	5-hydroxytryptamine receptor 1D	P28565	Htr1d	Rattus norvegicus (Rat)	374
556261	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
197119	5-hydroxytryptamine receptor 2B	P30994	Htr2b	Rattus norvegicus (Rat)	479
197123	5-hydroxytryptamine receptor 2C	P08909	Htr2c	Rattus norvegicus (Rat)	460
197115	5-hydroxytryptamine receptor 5B	P35365	Htr5b	Rattus norvegicus (Rat)	370
197114	5-hydroxytryptamine receptor 6	P31388	Htr6	Rattus norvegicus (Rat)	436
197122	5-hydroxytryptamine receptor 6	P50406	HTR6	Homo sapiens (Human)	440
556256	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479
556258	5-hydroxytryptamine receptor 7	P32305	Htr7	Rattus norvegicus (Rat)	448
556257	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466
197121	D(1A) dopamine receptor	P21728	DRD1	Homo sapiens (Human)	446
556259	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
556260	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417